The mechanisms of SiO2 etching by
CF
m
- (m = 3−1) and
NF
n
- (n = 2,1) are
investigated by applying
quantum chemical ab initio methods on local molecular surface models.
From the calculated energetic data
of intermediate hypercoordinated centers formed by adsorption of the
negatively charged ions, the reaction
behavior at the surface is estimated. The
CF
m
- and
NF
n
- ions act as blockers for Si
centers, provide
chemisorbed F- ions, or enable the Si−O bond cleavage.
At higher temperatures (energy supply of about 37
kcal/mol), the blocking ions desorb and Si−O bonds
break.